Human In Vivo Data

Description

This is perhaps one of our most important and versatile data sets for modeling. In developing predictive PK models, it is the target dataset. The data set compiles clinical data for 142 compounds in man. The data was analyzed to determine target parameters for predictive modeling, such as rates of absorption, metabolism, distribution, etc. It is important to note that the analysis was not just for common PK parameters such as % bioavailability or Cmax and Tmax. The analysis focused upon deriving rate parameters because in a PKPB model, it is the rate that must be predicted in order to get a full understanding of the in vivo behavior of the drug.

Compound Diversity

It was important that this data set include compounds of as wide a diversity as possible in order to create preditive models that could be applied to a large chemical space. There are a number of ways to calculate such diversity. Our analysis has focused on the diversity of the target dataset (in vivo data) with respect to the diversity of the potential input parameters (in vitro and structurally calculated values). For a series of plots to show the diversity of the data set, click here.